running on 28 total cores
distrk: each k-point on 28 cores, 1 groups
distr: one band on 1 cores, 28 groups
using from now: INCAR
vasp.6.1.1 19Jun20 (build Jun 25 2020 01:26:52) complex
MD_VERSION_INFO: Compiled 2020-06-25T08:26:52-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/std from
svn 13539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 3 types and 113 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 4 - approx SQRT(number of cores). |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing!!!! |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.267769948201E+04 0.26777E+04 -0.20537E+05 2772 0.110E+03
DAV: 2 -0.350208882477E+03 -0.30279E+04 -0.28892E+04 3416 0.260E+02
DAV: 3 -0.699227541948E+03 -0.34902E+03 -0.33399E+03 3304 0.865E+01
DAV: 4 -0.718676494007E+03 -0.19449E+02 -0.19161E+02 3668 0.196E+01
DAV: 5 -0.719272633802E+03 -0.59614E+00 -0.59326E+00 3640 0.355E+00 0.545E+01
DAV: 6 -0.760230277601E+03 -0.40958E+02 -0.84376E+02 4004 0.395E+01 0.545E+01
DAV: 7 -0.162005533950E+04 -0.85983E+03 -0.87655E+03 4900 0.112E+02 0.122E+02
DAV: 8 -0.577431370357E+03 0.10426E+04 -0.45114E+03 4424 0.855E+01 0.457E+01
DAV: 9 -0.667040635235E+03 -0.89609E+02 -0.11307E+03 3640 0.433E+01 0.278E+01
DAV: 10 -0.732165536084E+03 -0.65125E+02 -0.37402E+02 3416 0.414E+01 0.568E+01
DAV: 11 -0.666361034007E+03 0.65805E+02 -0.30622E+02 3808 0.216E+01 0.206E+01
DAV: 12 -0.663613481257E+03 0.27476E+01 -0.55444E+01 3444 0.970E+00 0.191E+01
DAV: 13 -0.659603915345E+03 0.40096E+01 -0.35250E+01 3976 0.742E+00 0.123E+01
DAV: 14 -0.659216479473E+03 0.38744E+00 -0.29009E+01 3836 0.487E+00 0.148E+01
DAV: 15 -0.658407622535E+03 0.80886E+00 -0.22359E+01 4004 0.370E+00 0.380E+01
DAV: 16 -0.657613391848E+03 0.79423E+00 -0.17205E+00 3276 0.124E+00 0.204E+01
DAV: 17 -0.658585974505E+03 -0.97258E+00 -0.34622E+00 4144 0.124E+00 0.409E+01
DAV: 18 -0.657207729066E+03 0.13782E+01 -0.67028E+00 3808 0.106E+00 0.840E+00
DAV: 19 -0.657421671319E+03 -0.21394E+00 -0.15376E+00 3948 0.125E+00 0.168E+01
DAV: 20 -0.657223914174E+03 0.19776E+00 -0.98955E-01 3304 0.793E-01 0.718E+00
DAV: 21 -0.657231504731E+03 -0.75906E-02 -0.45876E-01 3892 0.650E-01 0.751E+00
DAV: 22 -0.657172609275E+03 0.58895E-01 -0.41599E-01 3836 0.548E-01 0.301E+00
DAV: 23 -0.657207055955E+03 -0.34447E-01 -0.59670E-02 3360 0.274E-01 0.548E+00
DAV: 24 -0.657191364440E+03 0.15692E-01 -0.17849E-02 3696 0.189E-01 0.475E+00
DAV: 25 -0.657170589213E+03 0.20775E-01 -0.29013E-02 3836 0.216E-01 0.298E+00
DAV: 26 -0.657169244192E+03 0.13450E-02 -0.76933E-02 3584 0.180E-01 0.334E+00
DAV: 27 -0.657162812448E+03 0.64317E-02 -0.32157E-02 3276 0.105E-01 0.527E-01
DAV: 28 -0.657163046851E+03 -0.23440E-03 -0.27891E-03 3976 0.593E-02 0.172E-01
DAV: 29 -0.657163112951E+03 -0.66100E-04 -0.12455E-03 3976 0.484E-02 0.157E-01
DAV: 30 -0.657163417628E+03 -0.30468E-03 -0.11389E-03 3640 0.525E-02 0.119E-01
DAV: 31 -0.657164388379E+03 -0.97075E-03 -0.10181E-03 3696 0.381E-02 0.856E-01
DAV: 32 -0.657164265855E+03 0.12252E-03 -0.74738E-04 3612 0.233E-02 0.125E-01
DAV: 33 -0.657164900704E+03 -0.63485E-03 -0.26441E-04 3276 0.182E-02 0.279E-01
DAV: 34 -0.657165434595E+03 -0.53389E-03 -0.12478E-04 3136 0.136E-02 0.135E-01
DAV: 35 -0.657165928599E+03 -0.49400E-03 -0.11114E-04 2548 0.108E-02 0.184E-01
DAV: 36 -0.657166107467E+03 -0.17887E-03 -0.51126E-05 2296 0.805E-03 0.105E-01
DAV: 37 -0.657166227748E+03 -0.12028E-03 -0.31155E-05 1988 0.633E-03 0.406E-02
DAV: 38 -0.657166395938E+03 -0.16819E-03 -0.27002E-05 2296 0.556E-03 0.246E-02
DAV: 39 -0.657166508821E+03 -0.11288E-03 -0.24945E-05 2184 0.389E-03 0.940E-02
DAV: 40 -0.657166530302E+03 -0.21481E-04 -0.40418E-06 1960 0.252E-03 0.859E-02
DAV: 41 -0.657166532447E+03 -0.21446E-05 -0.53429E-06 1680 0.229E-03
1 F= -.65716653E+03 E0= -.65714524E+03 d E =-.657167E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.132E+03 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.132E+03
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.698275546464E+03 -0.41109E+02 -0.13010E+04 2828 0.208E+02 0.801E+01
DAV: 2 -0.792517119604E+03 -0.94242E+02 -0.99620E+02 3388 0.499E+01 0.520E+01
DAV: 3 -0.977109538441E+03 -0.18459E+03 -0.13613E+03 4312 0.523E+01 0.646E+01
DAV: 4 -0.890083232884E+03 0.87026E+02 -0.33211E+03 4872 0.774E+01 0.605E+01
DAV: 5 -0.844081105115E+03 0.46002E+02 -0.19219E+03 3976 0.633E+01 0.499E+01
DAV: 6 -0.774173377981E+03 0.69908E+02 -0.81167E+02 3724 0.340E+01 0.273E+01
DAV: 7 -0.774510767674E+03 -0.33739E+00 -0.78303E+01 3472 0.110E+01 0.235E+01
DAV: 8 -0.771821658625E+03 0.26891E+01 -0.10594E+01 3444 0.507E+00 0.209E+01
DAV: 9 -0.766534999086E+03 0.52867E+01 -0.90738E+00 3332 0.456E+00 0.152E+01
DAV: 10 -0.781995099297E+03 -0.15460E+02 -0.11985E+01 3472 0.553E+00 0.422E+01
DAV: 11 -0.765234501283E+03 0.16761E+02 -0.27604E+00 3276 0.276E+00 0.174E+01
DAV: 12 -0.765947745380E+03 -0.71324E+00 -0.57936E+01 3640 0.301E+00 0.840E+00
DAV: 13 -0.765606073735E+03 0.34167E+00 -0.20771E+00 3164 0.190E+00 0.649E+00
DAV: 14 -0.764959684739E+03 0.64639E+00 -0.52812E-01 3360 0.112E+00 0.519E+00
DAV: 15 -0.764533978599E+03 0.42571E+00 -0.12442E-01 3360 0.949E-01 0.464E+00
DAV: 16 -0.764112052404E+03 0.42193E+00 -0.85346E-02 3164 0.663E-01 0.569E+00
DAV: 17 -0.765802794960E+03 -0.16907E+01 -0.21975E+01 3332 0.432E-01 0.405E+01
DAV: 18 -0.764001730976E+03 0.18011E+01 -0.91592E+00 3416 0.428E-01 0.780E+00
DAV: 19 -0.764117566651E+03 -0.11584E+00 -0.58818E-02 3220 0.345E-01 0.121E+01
DAV: 20 -0.764008709422E+03 0.10886E+00 -0.17025E-01 3444 0.276E-01 0.495E+00
DAV: 21 -0.764114118633E+03 -0.10541E+00 -0.12027E-01 3388 0.305E-01 0.115E+01
DAV: 22 -0.764070919494E+03 0.43199E-01 -0.64260E-03 3248 0.109E-01 0.960E+00
DAV: 23 -0.763997867718E+03 0.73052E-01 -0.10949E-01 3472 0.858E-02 0.327E+00
DAV: 24 -0.763993934798E+03 0.39329E-02 -0.51040E-03 3500 0.955E-02 0.258E-01
DAV: 25 -0.763998476832E+03 -0.45420E-02 -0.37915E-03 3360 0.892E-02 0.148E+00
DAV: 26 -0.763996971572E+03 0.15053E-02 -0.13856E-03 3192 0.601E-02 0.987E-02
DAV: 27 -0.763999805431E+03 -0.28339E-02 -0.14365E-03 3584 0.562E-02 0.121E+00
DAV: 28 -0.763999121161E+03 0.68427E-03 -0.45469E-04 3416 0.360E-02 0.848E-01
DAV: 29 -0.763998871162E+03 0.25000E-03 -0.14053E-04 3444 0.219E-02 0.545E-01
DAV: 30 -0.763999282631E+03 -0.41147E-03 -0.57657E-05 2548 0.116E-02 0.644E-01
DAV: 31 -0.763998946526E+03 0.33610E-03 -0.56492E-05 2240 0.781E-03 0.220E-01
DAV: 32 -0.763999012246E+03 -0.65720E-04 -0.34821E-05 2072 0.834E-03 0.272E-02
DAV: 33 -0.763999091176E+03 -0.78929E-04 -0.33046E-05 2324 0.947E-03 0.401E-02
DAV: 34 -0.763999223359E+03 -0.13218E-03 -0.24967E-05 2100 0.838E-03 0.851E-02
DAV: 35 -0.763999354741E+03 -0.13138E-03 -0.19467E-05 2296 0.547E-03 0.100E-01
DAV: 36 -0.763999408037E+03 -0.53296E-04 -0.76323E-06 2016 0.315E-03 0.488E-02
DAV: 37 -0.763999429776E+03 -0.21739E-04 -0.35215E-06 1876 0.214E-03 0.407E-02
DAV: 38 -0.763999447897E+03 -0.18121E-04 -0.31527E-06 1820 0.244E-03 0.353E-02
DAV: 39 -0.763999457288E+03 -0.93917E-05 -0.14935E-06 1764 0.148E-03
2 F= -.76399946E+03 E0= -.76398576E+03 d E =-.106833E+03
trial-energy change: -106.832925 1 .order -97.187643 -131.647376 -62.727910
step: 1.4158(harm= 1.9102) dis= 0.45463 next Energy= -777.734533 (dE=-0.121E+03)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.770087308512E+03 -0.60879E+01 -0.26860E+03 2688 0.975E+01 0.179E+01
DAV: 2 -0.799013445876E+03 -0.28926E+02 -0.34116E+02 3248 0.171E+01 0.427E+01
DAV: 3 -0.777536124208E+03 0.21477E+02 -0.71872E+01 3164 0.117E+01 0.106E+01
DAV: 4 -0.776716956914E+03 0.81917E+00 -0.34875E+01 3500 0.958E+00 0.874E+00
DAV: 5 -0.776856570437E+03 -0.13961E+00 -0.62471E+01 3584 0.109E+01 0.818E+00
DAV: 6 -0.774556873974E+03 0.22997E+01 -0.29018E+01 3192 0.752E+00 0.578E+00
DAV: 7 -0.776879236763E+03 -0.23224E+01 -0.34675E+01 3500 0.301E+00 0.399E+01
DAV: 8 -0.774422286648E+03 0.24570E+01 -0.31031E+01 3136 0.123E+00 0.597E+00
DAV: 9 -0.774541526588E+03 -0.11924E+00 -0.36395E-01 3584 0.129E+00 0.491E+00
DAV: 10 -0.774269456149E+03 0.27207E+00 -0.14033E-01 3248 0.121E+00 0.520E+00
DAV: 11 -0.774825773047E+03 -0.55632E+00 -0.80490E+00 3248 0.539E-01 0.255E+01
DAV: 12 -0.774338623145E+03 0.48715E+00 -0.66217E-01 3528 0.770E-01 0.130E+01
DAV: 13 -0.774199427444E+03 0.13920E+00 -0.12534E+00 3584 0.650E-01 0.257E+00
DAV: 14 -0.774209532757E+03 -0.10105E-01 -0.74401E-02 3668 0.475E-01 0.170E+00
DAV: 15 -0.774233173913E+03 -0.23641E-01 -0.17106E-02 3248 0.214E-01 0.406E+00
DAV: 16 -0.774212265039E+03 0.20909E-01 -0.56428E-03 3640 0.118E-01 0.249E+00
DAV: 17 -0.774209358204E+03 0.29068E-02 -0.14814E-03 3276 0.792E-02 0.206E+00
DAV: 18 -0.774203711462E+03 0.56467E-02 -0.12796E-03 3472 0.717E-02 0.590E-01
DAV: 19 -0.774203712409E+03 -0.94694E-06 -0.35817E-04 3304 0.329E-02 0.241E-01
DAV: 20 -0.774203736661E+03 -0.24252E-04 -0.30654E-04 3388 0.324E-02 0.329E-01
DAV: 21 -0.774203855148E+03 -0.11849E-03 -0.22711E-04 3248 0.228E-02 0.445E-01
DAV: 22 -0.774203758289E+03 0.96860E-04 -0.32253E-04 3416 0.354E-02 0.382E-01
DAV: 23 -0.774203665655E+03 0.92634E-04 -0.13972E-04 3248 0.163E-02 0.191E-02
DAV: 24 -0.774203769296E+03 -0.10364E-03 -0.35133E-05 2856 0.107E-02 0.415E-02
DAV: 25 -0.774203824484E+03 -0.55188E-04 -0.99720E-06 1820 0.514E-03 0.664E-02
DAV: 26 -0.774203878718E+03 -0.54234E-04 -0.14491E-05 2016 0.692E-03 0.322E-02
DAV: 27 -0.774203985975E+03 -0.10726E-03 -0.15602E-05 2072 0.446E-03 0.842E-02
DAV: 28 -0.774203998649E+03 -0.12674E-04 -0.33678E-06 1792 0.294E-03 0.303E-02
DAV: 29 -0.774204013375E+03 -0.14726E-04 -0.11384E-06 1792 0.132E-03 0.126E-02
DAV: 30 -0.774204039861E+03 -0.26486E-04 -0.23245E-06 1904 0.134E-03 0.170E-03
DAV: 31 -0.774204058475E+03 -0.18614E-04 -0.21979E-06 1960 0.174E-03 0.165E-02
DAV: 32 -0.774204063443E+03 -0.49677E-05 -0.46367E-07 1736 0.798E-04
3 F= -.77420406E+03 E0= -.77419282E+03 d E =-.117038E+03
curvature: -0.67 expect dE=-0.180E+03 dE for cont linesearch -0.341E+01
ZBRENT: interpolating
opt : 1.2945 next Energy= -775.770630 (dE=-0.119E+03)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.774953370975E+03 -0.74931E+00 -0.23311E+02 2688 0.292E+01 0.504E+00
DAV: 2 -0.776273713167E+03 -0.13203E+01 -0.17182E+01 3584 0.630E+00 0.719E+00
DAV: 3 -0.777236284681E+03 -0.96257E+00 -0.44541E+01 3304 0.698E+00 0.403E+01
DAV: 4 -0.777519354380E+03 -0.28307E+00 -0.63671E+01 3528 0.286E+00 0.776E+00
DAV: 5 -0.775733831268E+03 0.17855E+01 -0.19681E+01 3780 0.634E+00 0.586E+00
DAV: 6 -0.775462746377E+03 0.27108E+00 -0.13057E+00 3528 0.220E+00 0.580E+00
DAV: 7 -0.775377395423E+03 0.85351E-01 -0.30106E-01 3360 0.113E+00 0.622E+00
DAV: 8 -0.775738910238E+03 -0.36151E+00 -0.68411E+00 3220 0.107E+00 0.229E+01
DAV: 9 -0.775316558009E+03 0.42235E+00 -0.62630E-01 3528 0.891E-01 0.113E+01
DAV: 10 -0.775335456967E+03 -0.18899E-01 -0.28953E-01 3584 0.758E-01 0.114E+01
DAV: 11 -0.775227456385E+03 0.10800E+00 -0.17654E-01 3612 0.638E-01 0.657E+00
DAV: 12 -0.775204385840E+03 0.23071E-01 -0.34379E-02 3192 0.340E-01 0.433E+00
DAV: 13 -0.775190955133E+03 0.13431E-01 -0.60422E-02 3556 0.314E-01 0.100E+00
DAV: 14 -0.775191626063E+03 -0.67093E-03 -0.11757E-02 3248 0.244E-01 0.567E-01
DAV: 15 -0.775191741626E+03 -0.11556E-03 -0.23122E-03 3388 0.824E-02 0.156E-01
DAV: 16 -0.775191472881E+03 0.26875E-03 -0.10197E-03 3500 0.516E-02 0.786E-02
DAV: 17 -0.775191320938E+03 0.15194E-03 -0.62230E-04 3640 0.437E-02 0.528E-02
DAV: 18 -0.775191285088E+03 0.35851E-04 -0.25492E-04 3304 0.278E-02 0.345E-02
DAV: 19 -0.775191298859E+03 -0.13771E-04 -0.38132E-05 2632 0.123E-02 0.863E-02
DAV: 20 -0.775191291425E+03 0.74345E-05 -0.20416E-05 2100 0.766E-03
4 F= -.77519129E+03 E0= -.77518787E+03 d E =-.118025E+03
curvature: -0.31 expect dE=-0.282E+02 dE for cont linesearch -0.153E+00
trial: gam= 0.63158 g(F)= 0.912E+02 g(S)= 0.000E+00 ort = 0.808E+01 (trialstep = 0.905E+00)
search vector abs. value= 0.154E+03
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693846611050E+03 0.81345E+02 -0.14904E+04 2912 0.226E+02 0.789E+01
DAV: 2 -0.809323278134E+03 -0.11548E+03 -0.14850E+03 3360 0.522E+01 0.557E+01
DAV: 3 -0.815154451346E+03 -0.58312E+01 -0.52317E+02 3192 0.333E+01 0.390E+01
DAV: 4 -0.928065323619E+03 -0.11291E+03 -0.14753E+03 4592 0.596E+01 0.586E+01
DAV: 5 -0.766444327939E+03 0.16162E+03 -0.13604E+03 4200 0.419E+01 0.284E+01
DAV: 6 -0.768286592658E+03 -0.18423E+01 -0.43418E+02 3388 0.232E+01 0.232E+01
DAV: 7 -0.760476849342E+03 0.78097E+01 -0.41344E+01 3444 0.987E+00 0.203E+01
DAV: 8 -0.759389093863E+03 0.10878E+01 -0.39647E+01 3276 0.741E+00 0.185E+01
DAV: 9 -0.759421103454E+03 -0.32010E-01 -0.51660E+01 3528 0.103E+01 0.433E+01
DAV: 10 -0.761688623989E+03 -0.22675E+01 -0.32594E+02 3304 0.477E+00 0.189E+01
DAV: 11 -0.761897680848E+03 -0.20906E+00 -0.72310E+00 3304 0.359E+00 0.178E+01
DAV: 12 -0.762216110547E+03 -0.31843E+00 -0.24568E+00 3276 0.277E+00 0.160E+01
DAV: 13 -0.761918271358E+03 0.29784E+00 -0.74397E-01 3248 0.166E+00 0.154E+01
DAV: 14 -0.761183674327E+03 0.73460E+00 -0.52495E+00 3360 0.200E+00 0.101E+01
DAV: 15 -0.759596988426E+03 0.15867E+01 -0.27396E+00 3276 0.149E+00 0.965E+00
DAV: 16 -0.758544012347E+03 0.10530E+01 -0.37170E-01 3472 0.914E-01 0.821E+00
DAV: 17 -0.758071535030E+03 0.47248E+00 -0.13089E+00 3192 0.565E-01 0.790E+00
DAV: 18 -0.756856741968E+03 0.12148E+01 -0.89526E-01 3276 0.770E-01 0.631E+00
DAV: 19 -0.755959886494E+03 0.89686E+00 -0.19848E-01 3108 0.479E-01 0.562E+00
DAV: 20 -0.754934701945E+03 0.10252E+01 -0.67628E-01 3108 0.529E-01 0.664E+00
DAV: 21 -0.754009663972E+03 0.92504E+00 -0.23848E-01 3024 0.342E-01 0.457E+00
DAV: 22 -0.753630275835E+03 0.37939E+00 -0.31813E-01 3192 0.171E-01 0.753E+00
DAV: 23 -0.754354337087E+03 -0.72406E+00 -0.14236E+01 3024 0.288E-01 0.494E+00
DAV: 24 -0.754487318082E+03 -0.13298E+00 -0.18009E-02 3472 0.226E-01 0.507E+00
DAV: 25 -0.754470344037E+03 0.16974E-01 -0.45431E-02 3136 0.198E-01 0.548E+00
DAV: 26 -0.754508186494E+03 -0.37842E-01 -0.27292E-02 3332 0.175E-01 0.531E+00
DAV: 27 -0.754414817906E+03 0.93369E-01 -0.27144E-03 3080 0.841E-02 0.529E+00
DAV: 28 -0.754287063705E+03 0.12775E+00 -0.47742E-03 3136 0.415E-02 0.531E+00
DAV: 29 -0.754126148610E+03 0.16092E+00 -0.37307E-03 3080 0.594E-02 0.526E+00
DAV: 30 -0.753823454619E+03 0.30269E+00 -0.13326E-02 2940 0.898E-02 0.522E+00
DAV: 31 -0.753851849484E+03 -0.28395E-01 -0.62163E-04 3108 0.282E-02 0.513E+00
DAV: 32 -0.753821520830E+03 0.30329E-01 -0.83509E-05 2716 0.942E-03 0.522E+00
DAV: 33 -0.753822751111E+03 -0.12303E-02 -0.83778E-06 2268 0.367E-03 0.522E+00
DAV: 34 -0.753833500260E+03 -0.10749E-01 -0.16436E-05 2156 0.910E-03 0.517E+00
DAV: 35 -0.753845407886E+03 -0.11908E-01 -0.20421E-04 3080 0.313E-02 0.514E+00
DAV: 36 -0.753762896402E+03 0.82511E-01 0.51241E-03 2940 0.281E-02 0.570E+00
DAV: 37 -0.753784918217E+03 -0.22022E-01 0.49663E-04 2940 0.145E-02 0.546E+00
DAV: 38 -0.753714100895E+03 0.70817E-01 0.24076E-03 3024 0.687E-02 0.634E+00
DAV: 39 -0.753706432379E+03 0.76685E-02 -0.41563E-04 3248 0.362E-02 0.639E+00
DAV: 40 -0.753709105212E+03 -0.26728E-02 -0.14455E-05 2100 0.554E-03 0.637E+00
DAV: 41 -0.753754997880E+03 -0.45893E-01 -0.27688E-04 2548 0.101E-02 0.580E+00
DAV: 42 -0.753873155084E+03 -0.11816E+00 0.19791E-02 2912 0.303E-02 0.516E+00
DAV: 43 -0.753939315273E+03 -0.66160E-01 -0.29056E-04 3080 0.387E-02 0.518E+00
DAV: 44 -0.754297133857E+03 -0.35782E+00 -0.19724E-02 2912 0.111E-01 0.536E+00
DAV: 45 -0.754505966392E+03 -0.20883E+00 -0.66479E-03 3136 0.623E-02 0.547E+00
DAV: 46 -0.754515627222E+03 -0.96608E-02 -0.26054E-04 3108 0.163E-02 0.548E+00
DAV: 47 -0.754558409382E+03 -0.42782E-01 -0.48731E-04 2772 0.155E-02 0.553E+00
DAV: 48 -0.754557213598E+03 0.11958E-02 -0.16698E-05 2380 0.520E-03 0.553E+00
DAV: 49 -0.754530849595E+03 0.26364E-01 -0.18880E-04 2492 0.146E-02 0.550E+00
DAV: 50 -0.754518505879E+03 0.12344E-01 -0.37752E-05 2520 0.757E-03 0.549E+00
DAV: 51 -0.754530420742E+03 -0.11915E-01 -0.19931E-05 2128 0.382E-03 0.549E+00
DAV: 52 -0.754421385471E+03 0.10904E+00 -0.17080E-03 2912 0.304E-02 0.546E+00
DAV: 53 -0.754200343828E+03 0.22104E+00 -0.63248E-03 2940 0.522E-02 0.533E+00
DAV: 54 -0.753920319572E+03 0.28002E+00 -0.10974E-02 2996 0.738E-02 0.515E+00
DAV: 55 -0.753913815087E+03 0.65045E-02 -0.68409E-04 3108 0.217E-02 0.515E+00
DAV: 56 -0.753907045511E+03 0.67696E-02 -0.54022E-05 2576 0.409E-03 0.515E+00
DAV: 57 -0.753772552485E+03 0.13449E+00 0.74604E-04 2912 0.286E-02 0.568E+00
DAV: 58 -0.753800443712E+03 -0.27891E-01 0.71711E-04 2884 0.122E-02 0.542E+00
DAV: 59 -0.754015295692E+03 -0.21485E+00 0.19091E-02 2828 0.478E-02 0.524E+00
DAV: 60 -0.754449354909E+03 -0.43406E+00 -0.27073E-02 2940 0.105E-01
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
5 F= -.75444935E+03 E0= -.75440657E+03 d E =0.207419E+02
trial-energy change: 20.741937 1 .order 41.003135 -87.229059 169.235330
step: 0.4145(harm= 0.3080) dis= 0.25204 next Energy= -797.100855 (dE=-0.219E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.776669068886E+03 -0.22654E+02 -0.48180E+03 2688 0.131E+02 0.422E+01
DAV: 2 -0.842316701832E+03 -0.65648E+02 -0.52655E+02 3332 0.351E+01 0.510E+01
DAV: 3 -0.996036115052E+03 -0.15372E+03 -0.14902E+03 3640 0.596E+01 0.595E+01
DAV: 4 -0.813228279879E+03 0.18281E+03 -0.14186E+03 4256 0.535E+01 0.291E+01
DAV: 5 -0.800254696234E+03 0.12974E+02 -0.30836E+02 3416 0.257E+01 0.213E+01
DAV: 6 -0.795980261318E+03 0.42744E+01 -0.81047E+01 3304 0.137E+01 0.185E+01
DAV: 7 -0.792918544984E+03 0.30617E+01 -0.13874E+01 3388 0.560E+00 0.140E+01
DAV: 8 -0.790457473385E+03 0.24611E+01 -0.54964E+00 3416 0.524E+00 0.118E+01
DAV: 9 -0.801736586152E+03 -0.11279E+02 -0.11092E+02 3192 0.433E+00 0.419E+01
DAV: 10 -0.794925136313E+03 0.68114E+01 -0.38806E+00 3080 0.308E+00 0.408E+01
DAV: 11 -0.790456927082E+03 0.44682E+01 -0.66014E+01 3304 0.259E+00 0.988E+00
DAV: 12 -0.789900048729E+03 0.55688E+00 -0.12895E+00 3836 0.358E+00 0.804E+00
DAV: 13 -0.789868018559E+03 0.32030E-01 -0.29908E+00 3724 0.326E+00 0.737E+00
DAV: 14 -0.789609421623E+03 0.25860E+00 -0.28099E+00 3388 0.203E+00 0.356E+00
DAV: 15 -0.789531680296E+03 0.77741E-01 -0.30058E-01 3136 0.922E-01 0.425E+00
DAV: 16 -0.789522181002E+03 0.94993E-02 -0.10837E+00 3584 0.885E-01 0.664E+00
DAV: 17 -0.789433888696E+03 0.88292E-01 -0.37827E-01 3248 0.519E-01 0.249E+00
DAV: 18 -0.789419316798E+03 0.14572E-01 -0.76555E-02 3556 0.757E-01 0.882E+00
DAV: 19 -0.789502995094E+03 -0.83678E-01 -0.13526E+00 3864 0.650E-01 0.603E+00
DAV: 20 -0.789365603315E+03 0.13739E+00 -0.19015E-02 3136 0.420E-01 0.534E+00
DAV: 21 -0.789337191449E+03 0.28412E-01 -0.14557E-01 3332 0.282E-01 0.526E+00
DAV: 22 -0.789310386605E+03 0.26805E-01 -0.33887E-02 3668 0.255E-01 0.137E+00
DAV: 23 -0.789304481133E+03 0.59055E-02 -0.88105E-03 3668 0.348E-01 0.489E-01
DAV: 24 -0.789312298718E+03 -0.78176E-02 -0.10310E-02 3248 0.200E-01 0.283E+00
DAV: 25 -0.789304519088E+03 0.77796E-02 -0.28933E-03 3388 0.116E-01 0.117E+00
DAV: 26 -0.789303844763E+03 0.67432E-03 -0.15800E-03 3500 0.833E-02 0.131E-01
DAV: 27 -0.789305134474E+03 -0.12897E-02 -0.14192E-03 3388 0.587E-02 0.788E-01
DAV: 28 -0.789304862633E+03 0.27184E-03 -0.12824E-03 3248 0.362E-02 0.438E-01
DAV: 29 -0.789304988891E+03 -0.12626E-03 -0.43429E-04 3192 0.251E-02 0.989E-02
DAV: 30 -0.789305218001E+03 -0.22911E-03 -0.14143E-04 2940 0.204E-02 0.188E-01
DAV: 31 -0.789305372481E+03 -0.15448E-03 -0.50835E-05 2548 0.113E-02 0.304E-01
DAV: 32 -0.789305360211E+03 0.12270E-04 -0.97162E-05 2072 0.768E-03 0.132E-02
DAV: 33 -0.789305508146E+03 -0.14794E-03 -0.12998E-05 2240 0.681E-03 0.835E-03
DAV: 34 -0.789305607819E+03 -0.99672E-04 -0.84984E-06 1932 0.489E-03 0.228E-02
DAV: 35 -0.789305670121E+03 -0.62302E-04 -0.48425E-06 1876 0.276E-03 0.732E-03
DAV: 36 -0.789305735342E+03 -0.65221E-04 -0.70070E-06 1876 0.241E-03 0.435E-02
DAV: 37 -0.789305763667E+03 -0.28325E-04 -0.36947E-06 1876 0.422E-03 0.751E-03
DAV: 38 -0.789305794987E+03 -0.31320E-04 -0.44671E-06 2100 0.300E-03 0.125E-02
DAV: 39 -0.789305799377E+03 -0.43899E-05 -0.75339E-07 1708 0.151E-03
6 F= -.78930580E+03 E0= -.78927652E+03 d E =-.141145E+02
curvature: -0.24 expect dE=-0.186E+02 dE for cont linesearch -0.185E-02
trial: gam= 0.78806 g(F)= 0.781E+02 g(S)= 0.000E+00 ort =-0.109E+01 (trialstep = 0.723E+00)
search vector abs. value= 0.172E+03
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.768241680931E+03 0.21064E+02 -0.87694E+03 2800 0.175E+02 0.550E+01
DAV: 2 -0.808252685963E+03 -0.40011E+02 -0.48535E+02 3388 0.353E+01 0.470E+01
DAV: 3 -0.833494574681E+03 -0.25242E+02 -0.11963E+03 3360 0.160E+01 0.349E+01
DAV: 4 -0.874108855880E+03 -0.40614E+02 -0.55028E+02 4704 0.413E+01 0.408E+01
DAV: 5 -0.807409659949E+03 0.66699E+02 -0.59910E+02 4256 0.316E+01 0.200E+01
DAV: 6 -0.803510444112E+03 0.38992E+01 -0.30943E+01 3416 0.797E+00 0.169E+01
DAV: 7 -0.801016253123E+03 0.24942E+01 -0.16779E+01 3360 0.475E+00 0.155E+01
DAV: 8 -0.799197494355E+03 0.18188E+01 -0.22146E+01 3500 0.480E+00 0.128E+01
DAV: 9 -0.811617717565E+03 -0.12420E+02 -0.14394E+01 3388 0.446E+00 0.421E+01
DAV: 10 -0.797414823625E+03 0.14203E+02 -0.45256E+00 3192 0.320E+00 0.858E+00
DAV: 11 -0.797664245262E+03 -0.24942E+00 -0.51156E+00 3444 0.201E+00 0.686E+00
DAV: 12 -0.797350637591E+03 0.31361E+00 -0.50615E+00 3836 0.303E+00 0.549E+00
DAV: 13 -0.797252386480E+03 0.98251E-01 -0.33599E-01 3332 0.155E+00 0.489E+00
DAV: 14 -0.796937242802E+03 0.31514E+00 -0.24596E-01 3444 0.881E-01 0.501E+00
DAV: 15 -0.796735705886E+03 0.20154E+00 -0.51547E-02 3192 0.602E-01 0.482E+00
DAV: 16 -0.796544758672E+03 0.19095E+00 -0.20116E-05 3388 0.392E-01 0.391E+00
DAV: 17 -0.796519572309E+03 0.25186E-01 -0.79252E-02 3332 0.201E-01 0.232E+00
DAV: 18 -0.796710012044E+03 -0.19044E+00 -0.53922E-01 3052 0.157E-01 0.537E+00
DAV: 19 -0.796713753205E+03 -0.37412E-02 -0.67296E-03 3276 0.209E-01 0.532E+00
DAV: 20 -0.796634424050E+03 0.79329E-01 -0.80742E-03 4368 0.508E-01 0.632E+00
DAV: 21 -0.796519255082E+03 0.11517E+00 -0.83789E-03 3584 0.326E-01 0.453E+00
DAV: 22 -0.796496969048E+03 0.22286E-01 -0.71840E-02 3248 0.159E-01 0.128E+00
DAV: 23 -0.796498576146E+03 -0.16071E-02 -0.10147E-02 3108 0.887E-02 0.573E-01
DAV: 24 -0.796511825390E+03 -0.13249E-01 -0.34999E-02 4312 0.144E-01 0.402E+00
DAV: 25 -0.796536670364E+03 -0.24845E-01 -0.30690E-01 3136 0.977E-02 0.525E+00
DAV: 26 -0.796505677861E+03 0.30993E-01 -0.17339E-01 3136 0.114E-01 0.280E+00
DAV: 27 -0.796517031812E+03 -0.11354E-01 -0.12438E-01 3164 0.125E-01 0.365E+00
DAV: 28 -0.796502700497E+03 0.14331E-01 -0.19608E-02 3192 0.111E-01 0.109E+00
DAV: 29 -0.796506740707E+03 -0.40402E-02 -0.23383E-02 3164 0.756E-02 0.224E+00
DAV: 30 -0.796502782149E+03 0.39586E-02 -0.97301E-03 2912 0.293E-02 0.122E-01
DAV: 31 -0.796503633036E+03 -0.85089E-03 -0.73786E-05 2464 0.281E-02 0.311E-01
DAV: 32 -0.796504034652E+03 -0.40162E-03 -0.78420E-05 2548 0.231E-02 0.451E-01
DAV: 33 -0.796504176163E+03 -0.14151E-03 -0.41258E-05 2520 0.970E-03 0.421E-01
DAV: 34 -0.796504167665E+03 0.84975E-05 -0.10831E-05 2212 0.448E-03
7 F= -.79650417E+03 E0= -.79646985E+03 d E =-.719837E+01
trial-energy change: -7.198368 1 .order -7.878816 -55.820291 40.062658
step: 0.4131(harm= 0.4207) dis= 0.20255 next Energy= -805.136121 (dE=-0.158E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.801247944917E+03 -0.47438E+01 -0.17033E+03 2688 0.788E+01 0.153E+01
DAV: 2 -0.808781472586E+03 -0.75335E+01 -0.91050E+01 3388 0.134E+01 0.415E+01
DAV: 3 -0.808282961378E+03 0.49851E+00 -0.23454E+02 3304 0.474E+00 0.124E+01
DAV: 4 -0.807033312959E+03 0.12496E+01 -0.68607E+00 3248 0.358E+00 0.104E+01
DAV: 5 -0.808588315353E+03 -0.15550E+01 -0.40697E+01 3388 0.656E+00 0.139E+01
DAV: 6 -0.805980124682E+03 0.26082E+01 -0.26880E+01 3948 0.589E+00 0.742E+00
DAV: 7 -0.804949159307E+03 0.10310E+01 -0.29311E+00 3360 0.288E+00 0.597E+00
DAV: 8 -0.807451205796E+03 -0.25020E+01 -0.39507E+01 3276 0.364E+00 0.418E+01
DAV: 9 -0.804870557989E+03 0.25806E+01 -0.10599E+01 3304 0.166E+00 0.125E+01
DAV: 10 -0.805352324974E+03 -0.48177E+00 -0.29222E+00 3388 0.868E-01 0.293E+01
DAV: 11 -0.804725156863E+03 0.62717E+00 -0.11947E+01 3332 0.499E-01 0.683E+00
DAV: 12 -0.804962609297E+03 -0.23745E+00 -0.42413E+00 3780 0.109E+00 0.195E+01
DAV: 13 -0.804668153788E+03 0.29446E+00 -0.35444E+00 3472 0.583E-01 0.334E+00
DAV: 14 -0.804665166341E+03 0.29874E-02 -0.37794E-02 3332 0.309E-01 0.246E+00
DAV: 15 -0.804657636700E+03 0.75296E-02 -0.21145E-02 4060 0.336E-01 0.151E+00
DAV: 16 -0.804658350797E+03 -0.71410E-03 -0.67582E-03 3136 0.127E-01 0.963E-01
DAV: 17 -0.804660234061E+03 -0.18833E-02 -0.73789E-04 3444 0.527E-02 0.147E+00
DAV: 18 -0.804658044406E+03 0.21897E-02 -0.38691E-04 3332 0.303E-02 0.484E-01
DAV: 19 -0.804658659746E+03 -0.61534E-03 -0.40131E-04 3332 0.276E-02 0.640E-01
DAV: 20 -0.804658641444E+03 0.18302E-04 -0.18394E-04 2884 0.208E-02 0.344E-01
DAV: 21 -0.804658729821E+03 -0.88376E-04 -0.32925E-05 2380 0.166E-02 0.106E-01
DAV: 22 -0.804658903608E+03 -0.17379E-03 -0.31867E-05 2268 0.942E-03 0.111E-01
DAV: 23 -0.804659009870E+03 -0.10626E-03 -0.11767E-05 2212 0.387E-03 0.124E-01
DAV: 24 -0.804659134930E+03 -0.12506E-03 -0.14996E-05 2212 0.337E-03 0.685E-02
DAV: 25 -0.804659272528E+03 -0.13760E-03 -0.17181E-05 2212 0.283E-03 0.408E-02
DAV: 26 -0.804659336633E+03 -0.64105E-04 -0.53288E-06 2072 0.207E-03 0.403E-02
DAV: 27 -0.804659381516E+03 -0.44883E-04 -0.39740E-06 2100 0.161E-03 0.300E-02
DAV: 28 -0.804659396866E+03 -0.15350E-04 -0.12641E-06 1820 0.102E-03 0.379E-03
DAV: 29 -0.804659408658E+03 -0.11792E-04 -0.80852E-07 1792 0.716E-04 0.120E-02
DAV: 30 -0.804659417634E+03 -0.89758E-05 -0.75387E-07 1820 0.667E-04
8 F= -.80465942E+03 E0= -.80461480E+03 d E =-.153536E+02
curvature: -0.47 expect dE=-0.179E+02 dE for cont linesearch -0.431E-02
trial: gam= 0.32210 g(F)= 0.382E+02 g(S)= 0.000E+00 ort = 0.126E+01 (trialstep = 0.661E+00)
search vector abs. value= 0.568E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.813781593155E+03 -0.91222E+01 -0.22290E+03 2688 0.850E+01 0.299E+01
DAV: 2 -0.852389190289E+03 -0.38608E+02 -0.45331E+02 3220 0.191E+01 0.446E+01
DAV: 3 -0.839778765275E+03 0.12610E+02 -0.37094E+02 3584 0.256E+01 0.189E+01
DAV: 4 -0.846893700009E+03 -0.71149E+01 -0.30002E+02 4004 0.353E+01 0.211E+01
DAV: 5 -0.823092847766E+03 0.23801E+02 -0.24685E+02 3976 0.215E+01 0.107E+01
DAV: 6 -0.820917723020E+03 0.21751E+01 -0.10416E+01 3360 0.507E+00 0.828E+00
DAV: 7 -0.819883311226E+03 0.10344E+01 -0.20035E+00 3360 0.261E+00 0.660E+00
DAV: 8 -0.822851335978E+03 -0.29680E+01 -0.48796E+01 3724 0.285E+00 0.403E+01
DAV: 9 -0.819262940070E+03 0.35884E+01 -0.46978E+01 3136 0.126E+00 0.553E+00
DAV: 10 -0.819053643809E+03 0.20930E+00 -0.85696E-01 3192 0.169E+00 0.519E+00
DAV: 11 -0.819249218280E+03 -0.19557E+00 -0.46230E-01 3304 0.101E+00 0.486E+00
DAV: 12 -0.819285079209E+03 -0.35861E-01 -0.56066E-02 3388 0.493E-01 0.487E+00
DAV: 13 -0.819206009330E+03 0.79070E-01 -0.20828E-02 3192 0.391E-01 0.473E+00
DAV: 14 -0.819070109809E+03 0.13590E+00 -0.29744E-02 3220 0.237E-01 0.466E+00
DAV: 15 -0.818939351081E+03 0.13076E+00 0.50387E-03 3192 0.138E-01 0.585E+00
DAV: 16 -0.818933048740E+03 0.63023E-02 -0.88069E-04 3276 0.486E-02 0.588E+00
DAV: 17 -0.818935432179E+03 -0.23834E-02 -0.26065E-05 2520 0.101E-02 0.587E+00
DAV: 18 -0.819010076293E+03 -0.74644E-01 0.11735E-03 3108 0.997E-02 0.504E+00
DAV: 19 -0.819095410727E+03 -0.85334E-01 -0.46019E-03 3108 0.957E-02 0.469E+00
DAV: 20 -0.819197026494E+03 -0.10162E+00 -0.37168E-03 3248 0.732E-02 0.477E+00
DAV: 21 -0.819354467733E+03 -0.15744E+00 -0.61329E-03 3052 0.814E-02 0.492E+00
DAV: 22 -0.819207670677E+03 0.14680E+00 -0.44133E-03 3024 0.549E-02 0.480E+00
DAV: 23 -0.819247820664E+03 -0.40150E-01 -0.33810E-04 3024 0.183E-02 0.483E+00
DAV: 24 -0.819311522993E+03 -0.63702E-01 -0.83553E-04 2912 0.241E-02 0.488E+00
DAV: 25 -0.818817063529E+03 0.49446E+00 0.50729E-02 2828 0.107E-01 0.158E+00
DAV: 26 -0.818823290815E+03 -0.62273E-02 -0.10697E-03 3108 0.380E-02 0.294E+00
DAV: 27 -0.818833470882E+03 -0.10180E-01 -0.22983E-02 3024 0.265E-02 0.459E+00
DAV: 28 -0.819052494886E+03 -0.21902E+00 -0.70089E-01 3080 0.129E-01 0.489E+00
DAV: 29 -0.818878983007E+03 0.17351E+00 -0.91386E-01 2940 0.943E-02 0.773E+00
DAV: 30 -0.818949853561E+03 -0.70871E-01 -0.21118E+00 3024 0.108E-01 0.583E+00
DAV: 31 -0.818816345661E+03 0.13351E+00 0.23894E-02 3024 0.835E-02 0.190E+00
DAV: 32 -0.818969633007E+03 -0.15329E+00 -0.10770E-01 2968 0.612E-02 0.568E+00
DAV: 33 -0.818812975224E+03 0.15666E+00 0.26974E-02 2968 0.534E-02 0.984E-01
DAV: 34 -0.818836243787E+03 -0.23269E-01 -0.88435E-04 3024 0.264E-02 0.403E+00
DAV: 35 -0.818819978263E+03 0.16266E-01 -0.24826E-04 3108 0.170E-02 0.244E+00
DAV: 36 -0.818813880405E+03 0.60979E-02 -0.80310E-04 3024 0.135E-02 0.139E+00
DAV: 37 -0.818811335583E+03 0.25448E-02 -0.27191E-04 2828 0.260E-02 0.727E-01
DAV: 38 -0.818811010554E+03 0.32503E-03 -0.16798E-04 3192 0.216E-02 0.668E-01
DAV: 39 -0.818818832482E+03 -0.78219E-02 -0.68948E-04 3192 0.338E-02 0.240E+00
DAV: 40 -0.818831844054E+03 -0.13012E-01 -0.55079E-04 3164 0.411E-02 0.364E+00
DAV: 41 -0.818816228836E+03 0.15615E-01 -0.35823E-04 2996 0.233E-02 0.182E+00
DAV: 42 -0.818824201079E+03 -0.79722E-02 -0.30948E-03 3024 0.280E-02 0.318E+00
DAV: 43 -0.818838624786E+03 -0.14424E-01 -0.11386E-02 3248 0.335E-02 0.478E+00
DAV: 44 -0.818840835306E+03 -0.22105E-02 -0.45595E-04 2912 0.202E-02 0.516E+00
DAV: 45 -0.818823061531E+03 0.17774E-01 -0.13251E-02 2716 0.120E-02 0.345E+00
DAV: 46 -0.818812838902E+03 0.10223E-01 -0.13636E-03 2660 0.195E-02 0.136E+00
DAV: 47 -0.818815056169E+03 -0.22173E-02 -0.11851E-04 3164 0.227E-02 0.148E+00
DAV: 48 -0.818816078099E+03 -0.10219E-02 -0.46819E-05 2856 0.106E-02 0.168E+00
DAV: 49 -0.818815538339E+03 0.53976E-03 -0.70821E-06 1792 0.377E-03 0.155E+00
DAV: 50 -0.818813827753E+03 0.17106E-02 -0.45239E-05 2184 0.563E-03 0.957E-01
DAV: 51 -0.818813315989E+03 0.51176E-03 -0.60348E-05 2996 0.114E-02 0.500E-01
DAV: 52 -0.818814267926E+03 -0.95194E-03 -0.56830E-05 3052 0.107E-02 0.958E-01
DAV: 53 -0.818813507216E+03 0.76071E-03 -0.22151E-05 2128 0.618E-03 0.571E-01
DAV: 54 -0.818813220291E+03 0.28692E-03 -0.34255E-05 2240 0.632E-03 0.386E-02
DAV: 55 -0.818813871571E+03 -0.65128E-03 -0.38665E-05 2240 0.529E-03 0.664E-01
DAV: 56 -0.818813460412E+03 0.41116E-03 -0.93151E-06 2016 0.381E-03 0.403E-01
DAV: 57 -0.818813632723E+03 -0.17231E-03 -0.78626E-05 2296 0.585E-03 0.545E-01
DAV: 58 -0.818813316759E+03 0.31596E-03 -0.27700E-05 2128 0.449E-03 0.426E-02
DAV: 59 -0.818813354464E+03 -0.37705E-04 -0.15742E-06 1792 0.192E-03 0.104E-01
DAV: 60 -0.818813345906E+03 0.85579E-05 -0.12691E-06 1708 0.926E-04
9 F= -.81881335E+03 E0= -.81878086E+03 d E =-.141539E+02
trial-energy change: -14.153928 1 .order -10.112929 -25.489357 5.263499
step: 0.5946(harm= 0.5476) dis= 0.20363 next Energy= -819.072784 (dE=-0.144E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.818972468237E+03 -0.15911E+00 -0.24679E+01 2688 0.929E+00 0.273E+00
DAV: 2 -0.821592346300E+03 -0.26199E+01 -0.27402E+01 3248 0.449E+00 0.846E+00
DAV: 3 -0.819833389585E+03 0.17590E+01 -0.26497E+01 3416 0.621E+00 0.598E+00
DAV: 4 -0.819233863640E+03 0.59953E+00 -0.88973E-01 3192 0.287E+00 0.546E+00
DAV: 5 -0.819058993708E+03 0.17487E+00 -0.54684E-01 3136 0.726E-01 0.629E+00
DAV: 6 -0.819208718728E+03 -0.14973E+00 -0.18898E+00 3136 0.765E-01 0.546E+00
DAV: 7 -0.819021239794E+03 0.18748E+00 -0.30146E-01 3136 0.695E-01 0.274E+00
DAV: 8 -0.819195060701E+03 -0.17382E+00 -0.22069E+00 3528 0.722E-01 0.134E+01
DAV: 9 -0.818990099911E+03 0.20496E+00 -0.17560E+00 3136 0.247E-01 0.161E+00
DAV: 10 -0.819005966542E+03 -0.15867E-01 -0.28007E-02 3332 0.224E-01 0.278E+00
DAV: 11 -0.818999689763E+03 0.62768E-02 -0.44835E-03 3248 0.135E-01 0.151E+00
DAV: 12 -0.818998906880E+03 0.78288E-03 -0.23102E-03 3136 0.737E-02 0.111E+00
DAV: 13 -0.818998174869E+03 0.73201E-03 -0.36645E-04 3080 0.351E-02 0.405E-01
DAV: 14 -0.818998276521E+03 -0.10165E-03 -0.23071E-04 3472 0.300E-02 0.367E-01
DAV: 15 -0.818998101612E+03 0.17491E-03 -0.40166E-05 2912 0.242E-02 0.573E-02
DAV: 16 -0.818998125941E+03 -0.24329E-04 -0.16521E-05 1932 0.714E-03 0.780E-02
DAV: 17 -0.818998134426E+03 -0.84847E-05 -0.32570E-06 2100 0.743E-03
10 F= -.81899813E+03 E0= -.81896553E+03 d E =-.143387E+02
curvature: -0.33 expect dE=-0.992E+01 dE for cont linesearch -0.216E-01
trial: gam= 0.66307 g(F)= 0.297E+02 g(S)= 0.000E+00 ort = 0.192E+01 (trialstep = 0.643E+00)
search vector abs. value= 0.572E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.746262158905E+03 0.72736E+02 -0.31836E+03 2688 0.106E+02 0.384E+01
DAV: 2 -0.782750760984E+03 -0.36489E+02 -0.47479E+02 3164 0.219E+01 0.602E+01
DAV: 3 -0.753451581067E+03 0.29299E+02 -0.75852E+01 3444 0.118E+01 0.391E+01
DAV: 4 -0.765989109318E+03 -0.12538E+02 -0.16259E+02 3304 0.851E+00 0.513E+01
DAV: 5 -0.826110645665E+03 -0.60122E+02 -0.28530E+02 3892 0.259E+01 0.427E+01
DAV: 6 -0.760619310928E+03 0.65491E+02 -0.61516E+02 4060 0.312E+01 0.191E+01
DAV: 7 -0.760923460144E+03 -0.30415E+00 -0.27921E+01 3444 0.989E+00 0.151E+01
DAV: 8 -0.760731931683E+03 0.19153E+00 -0.38051E+00 3304 0.420E+00 0.138E+01
DAV: 9 -0.759976262100E+03 0.75567E+00 -0.13758E+00 3584 0.235E+00 0.123E+01
DAV: 10 -0.758611312969E+03 0.13649E+01 -0.94507E-01 3724 0.274E+00 0.104E+01
DAV: 11 -0.757615684847E+03 0.99563E+00 -0.66318E-01 3444 0.233E+00 0.891E+00
DAV: 12 -0.757178077830E+03 0.43761E+00 -0.30643E-01 3248 0.116E+00 0.859E+00
DAV: 13 -0.756431943379E+03 0.74613E+00 -0.11752E-01 3108 0.897E-01 0.793E+00
DAV: 14 -0.755220128862E+03 0.12118E+01 -0.24694E-01 3220 0.525E-01 0.702E+00
DAV: 15 -0.754747174851E+03 0.47295E+00 -0.42425E-02 3416 0.204E-01 0.670E+00
DAV: 16 -0.754544111377E+03 0.20306E+00 -0.57490E-03 3248 0.107E-01 0.659E+00
DAV: 17 -0.752970757341E+03 0.15734E+01 -0.25941E-01 3052 0.437E-01 0.567E+00
DAV: 18 -0.752353797614E+03 0.61696E+00 -0.59936E-02 3080 0.238E-01 0.532E+00
DAV: 19 -0.751998771976E+03 0.35503E+00 -0.17873E-02 3080 0.173E-01 0.514E+00
DAV: 20 -0.751280570434E+03 0.71820E+00 -0.81822E-02 3136 0.319E-01 0.466E+00
DAV: 21 -0.750589974577E+03 0.69060E+00 -0.65225E-02 3024 0.257E-01 0.390E+00
DAV: 22 -0.750565117130E+03 0.24857E-01 -0.10459E-02 3304 0.914E-02 0.143E+00
DAV: 23 -0.750886727235E+03 -0.32161E+00 -0.27536E-01 3248 0.219E-01 0.448E+00
DAV: 24 -0.750897919276E+03 -0.11192E-01 -0.94250E-03 3276 0.339E-01 0.456E+00
DAV: 25 -0.750947837314E+03 -0.49918E-01 -0.25411E-02 3920 0.500E-01 0.475E+00
DAV: 26 -0.750695698993E+03 0.25214E+00 -0.88148E-03 3080 0.212E-01 0.569E+00
DAV: 27 -0.750549115157E+03 0.14658E+00 -0.62470E-03 3024 0.824E-02 0.241E+00
DAV: 28 -0.750754564381E+03 -0.20545E+00 -0.16280E+00 3024 0.705E-02 0.164E+01
DAV: 29 -0.750609506049E+03 0.14506E+00 -0.35443E+00 4144 0.414E-01 0.611E+00
DAV: 30 -0.750552794690E+03 0.56711E-01 -0.21591E-01 3024 0.997E-02 0.363E+00
DAV: 31 -0.750535018253E+03 0.17776E-01 -0.25838E-02 3080 0.970E-02 0.487E-01
DAV: 32 -0.750567626387E+03 -0.32608E-01 -0.79318E-02 3024 0.429E-02 0.544E+00
DAV: 33 -0.750565883953E+03 0.17424E-02 -0.32487E-01 3024 0.614E-02 0.425E+00
DAV: 34 -0.750611370011E+03 -0.45486E-01 -0.55201E-01 3024 0.591E-02 0.864E+00
DAV: 35 -0.750598430833E+03 0.12939E-01 -0.85014E-01 3024 0.784E-02 0.563E+00
DAV: 36 -0.750572450402E+03 0.25980E-01 -0.39726E-01 3024 0.712E-02 0.561E+00
DAV: 37 -0.750590648253E+03 -0.18198E-01 -0.44929E-01 3024 0.630E-02 0.529E+00
DAV: 38 -0.750543231716E+03 0.47417E-01 -0.52968E-02 3024 0.483E-02 0.144E+00
DAV: 39 -0.750563386643E+03 -0.20155E-01 -0.35962E-02 3024 0.325E-02 0.377E+00
DAV: 40 -0.750541905440E+03 0.21481E-01 -0.23438E-02 3024 0.255E-02 0.694E-01
DAV: 41 -0.750549978169E+03 -0.80727E-02 -0.12355E-02 3024 0.184E-02 0.239E+00
DAV: 42 -0.750542101532E+03 0.78766E-02 -0.58079E-03 2604 0.133E-02 0.266E-01
DAV: 43 -0.750543919655E+03 -0.18181E-02 -0.66687E-04 2240 0.107E-02 0.109E+00
DAV: 44 -0.750542991930E+03 0.92773E-03 -0.10569E-04 2408 0.802E-03 0.681E-01
DAV: 45 -0.750543230068E+03 -0.23814E-03 -0.11303E-05 2184 0.103E-02 0.761E-01
DAV: 46 -0.750542542677E+03 0.68739E-03 -0.73647E-05 2436 0.164E-02 0.110E-01
DAV: 47 -0.750543183494E+03 -0.64082E-03 -0.55261E-05 2268 0.164E-02 0.668E-01
DAV: 48 -0.750542630456E+03 0.55304E-03 -0.50032E-05 2128 0.889E-03 0.119E-01
DAV: 49 -0.750543380529E+03 -0.75007E-03 -0.53841E-05 2240 0.112E-02 0.761E-01
DAV: 50 -0.750542911842E+03 0.46869E-03 -0.10593E-04 2128 0.893E-03 0.510E-01
DAV: 51 -0.750542872361E+03 0.39481E-04 -0.62959E-05 2128 0.836E-03 0.431E-01
DAV: 52 -0.750542774977E+03 0.97385E-04 -0.38236E-05 2212 0.840E-03 0.317E-01
DAV: 53 -0.750542841014E+03 -0.66038E-04 -0.34674E-05 2128 0.634E-03 0.391E-01
DAV: 54 -0.750542705621E+03 0.13539E-03 -0.61606E-06 1876 0.626E-03 0.194E-01
DAV: 55 -0.750542698249E+03 0.73715E-05 -0.18169E-06 1680 0.427E-03
11 F= -.75054270E+03 E0= -.75051866E+03 d E =0.684554E+02
trial-energy change: 68.455436 1 .order 123.654686 -19.918997 267.228368
step: 0.0446(harm= 0.0446) dis= 0.01929 next Energy= -819.689010 (dE=-0.691E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.820502404335E+03 -0.69960E+02 -0.27159E+03 2688 0.970E+01 0.386E+01
DAV: 2 -0.823067417434E+03 -0.25650E+01 -0.11239E+02 3360 0.189E+01 0.282E+01
DAV: 3 -0.846406629234E+03 -0.23339E+02 -0.17642E+02 3472 0.184E+01 0.486E+01
DAV: 4 -0.822531872767E+03 0.23875E+02 -0.85764E+01 3304 0.146E+01 0.231E+01
DAV: 5 -0.835947241287E+03 -0.13415E+02 -0.11351E+02 3976 0.161E+01 0.150E+01
DAV: 6 -0.843878224421E+03 -0.79310E+01 -0.37712E+02 4564 0.342E+01 0.180E+01
DAV: 7 -0.823653466993E+03 0.20225E+02 -0.22659E+02 3472 0.191E+01 0.862E+00
DAV: 8 -0.822208270870E+03 0.14452E+01 -0.94308E+00 3360 0.487E+00 0.692E+00
DAV: 9 -0.821678017096E+03 0.53025E+00 -0.19777E+00 3360 0.234E+00 0.597E+00
DAV: 10 -0.821081017243E+03 0.59700E+00 -0.38306E-01 3444 0.147E+00 0.509E+00
DAV: 11 -0.820550991370E+03 0.53003E+00 -0.33135E-01 3220 0.917E-01 0.463E+00
DAV: 12 -0.820759326525E+03 -0.20834E+00 -0.57769E+00 3276 0.402E-01 0.194E+01
DAV: 13 -0.820566512321E+03 0.19281E+00 -0.62283E-02 3724 0.398E-01 0.164E+01
DAV: 14 -0.820193668267E+03 0.37284E+00 -0.90255E-01 3780 0.749E-01 0.318E+00
DAV: 15 -0.820169157718E+03 0.24511E-01 -0.57616E-02 3332 0.573E-01 0.768E-01
DAV: 16 -0.820179325565E+03 -0.10168E-01 -0.21635E-02 3332 0.503E-01 0.164E+00
DAV: 17 -0.820172220915E+03 0.71047E-02 -0.17464E-02 3360 0.293E-01 0.661E-01
DAV: 18 -0.820176817272E+03 -0.45964E-02 -0.29889E-03 3220 0.153E-01 0.172E+00
DAV: 19 -0.820173406507E+03 0.34108E-02 -0.19633E-03 3192 0.866E-02 0.129E+00
DAV: 20 -0.820174492545E+03 -0.10860E-02 -0.65919E-04 3360 0.492E-02 0.156E+00
DAV: 21 -0.820171680093E+03 0.28125E-02 -0.49607E-04 3136 0.430E-02 0.154E-01
DAV: 22 -0.820172262531E+03 -0.58244E-03 -0.18111E-04 3276 0.234E-02 0.130E-01
DAV: 23 -0.820173185691E+03 -0.92316E-03 -0.26900E-04 3052 0.203E-02 0.665E-01
DAV: 24 -0.820172653317E+03 0.53237E-03 -0.78809E-05 3220 0.139E-02 0.299E-02
DAV: 25 -0.820172772398E+03 -0.11908E-03 -0.17100E-05 2016 0.762E-03 0.739E-02
DAV: 26 -0.820172903654E+03 -0.13126E-03 -0.16269E-05 2128 0.593E-03 0.130E-01
DAV: 27 -0.820173068029E+03 -0.16437E-03 -0.21986E-05 2324 0.714E-03 0.469E-02
DAV: 28 -0.820173167443E+03 -0.99413E-04 -0.11015E-05 2156 0.468E-03 0.612E-02
DAV: 29 -0.820173244662E+03 -0.77219E-04 -0.75300E-06 2128 0.268E-03 0.337E-02
DAV: 30 -0.820173292521E+03 -0.47859E-04 -0.39328E-06 2156 0.201E-03 0.672E-02
DAV: 31 -0.820173307923E+03 -0.15402E-04 -0.12691E-06 2016 0.131E-03 0.428E-02
DAV: 32 -0.820173325263E+03 -0.17340E-04 -0.18640E-06 2100 0.115E-03 0.193E-02
DAV: 33 -0.820173332417E+03 -0.71543E-05 -0.55891E-07 1820 0.861E-04
12 F= -.82017333E+03 E0= -.82014147E+03 d E =-.117520E+01
curvature: -0.04 expect dE=-0.753E+00 dE for cont linesearch -0.338E+00
ZBRENT: interpolating
opt : 0.0742 next Energy= -820.494204 (dE=-0.150E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.820709441208E+03 -0.53612E+00 -0.68674E+00 2856 0.500E+00 0.128E+00
DAV: 2 -0.823503729043E+03 -0.27943E+01 -0.26056E+01 3220 0.204E+00 0.407E+01
DAV: 3 -0.820736083089E+03 0.27676E+01 -0.17148E+01 3136 0.865E-01 0.266E+00
DAV: 4 -0.820762902411E+03 -0.26819E-01 -0.23542E+00 4144 0.174E+00 0.176E+00
DAV: 5 -0.820719982763E+03 0.42920E-01 -0.78815E-02 3360 0.827E-01 0.394E-01
DAV: 6 -0.820719622587E+03 0.36018E-03 -0.17394E-02 3276 0.236E-01 0.200E-01
DAV: 7 -0.820719473593E+03 0.14899E-03 -0.18187E-03 3248 0.931E-02 0.176E-01
DAV: 8 -0.820719349850E+03 0.12374E-03 -0.74562E-04 3220 0.416E-02 0.112E-01
DAV: 9 -0.820719374074E+03 -0.24224E-04 -0.14216E-04 3136 0.250E-02 0.391E-02
DAV: 10 -0.820719394174E+03 -0.20100E-04 -0.52784E-05 3024 0.144E-02 0.206E-02
DAV: 11 -0.820719397205E+03 -0.30316E-05 -0.12558E-05 2128 0.800E-03
13 F= -.82071940E+03 E0= -.82068834E+03 d E =-.172126E+01
curvature: -0.04 expect dE=-0.618E+00 dE for cont linesearch -0.157E+00
ZBRENT: interpolating
opt : 0.1406 next Energy= -821.239636 (dE=-0.224E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.821146505553E+03 -0.42711E+00 -0.34465E+01 2688 0.112E+01 0.247E+00
DAV: 2 -0.827453335273E+03 -0.63068E+01 -0.63270E+01 3220 0.375E+00 0.400E+01
DAV: 3 -0.821288356577E+03 0.61650E+01 -0.17080E+01 3136 0.189E+00 0.335E+00
DAV: 4 -0.821422480413E+03 -0.13412E+00 -0.69229E+00 4144 0.302E+00 0.253E+00
DAV: 5 -0.821201297729E+03 0.22118E+00 -0.94084E-01 3472 0.184E+00 0.769E-01
DAV: 6 -0.821201179748E+03 0.11798E-03 -0.69006E-02 3416 0.478E-01 0.767E-01
DAV: 7 -0.821199702755E+03 0.14770E-02 -0.76797E-03 3332 0.202E-01 0.287E-01
DAV: 8 -0.821199746823E+03 -0.44068E-04 -0.42161E-03 3248 0.101E-01 0.459E-01
DAV: 9 -0.821199451013E+03 0.29581E-03 -0.88360E-04 3472 0.596E-02 0.863E-02
DAV: 10 -0.821199649415E+03 -0.19840E-03 -0.36549E-04 3276 0.393E-02 0.123E-01
DAV: 11 -0.821199659075E+03 -0.96596E-05 -0.11701E-04 3304 0.190E-02 0.108E-01
DAV: 12 -0.821199656463E+03 0.26112E-05 -0.36336E-05 2576 0.970E-03
14 F= -.82119966E+03 E0= -.82117043E+03 d E =-.220152E+01
curvature: -0.13 expect dE=-0.408E+01 dE for cont linesearch -0.301E-02
trial: gam= 0.82526 g(F)= 0.314E+02 g(S)= 0.000E+00 ort =-0.115E+01 (trialstep = 0.453E+00)
search vector abs. value= 0.685E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.816112058666E+03 0.50876E+01 -0.16551E+03 2688 0.774E+01 0.194E+01
DAV: 2 -0.848417448936E+03 -0.32305E+02 -0.43612E+02 3248 0.259E+01 0.264E+01
DAV: 3 -0.842701083869E+03 0.57164E+01 -0.37570E+02 3752 0.345E+01 0.205E+01
DAV: 4 -0.823568504505E+03 0.19133E+02 -0.10251E+02 3584 0.216E+01 0.114E+01
DAV: 5 -0.820628842052E+03 0.29397E+01 -0.16500E+01 3360 0.614E+00 0.831E+00
DAV: 6 -0.820161700473E+03 0.46714E+00 -0.78978E+00 3304 0.348E+00 0.168E+01
DAV: 7 -0.820716766964E+03 -0.55507E+00 -0.30352E+01 3164 0.151E+00 0.755E+00
DAV: 8 -0.821330482732E+03 -0.61372E+00 -0.28054E+01 3696 0.334E+00 0.353E+01
DAV: 9 -0.819752132683E+03 0.15784E+01 -0.31404E+01 3220 0.131E+00 0.601E+00
DAV: 10 -0.821047403157E+03 -0.12953E+01 -0.20362E+01 3388 0.124E+00 0.382E+01
DAV: 11 -0.819671694463E+03 0.13757E+01 -0.34920E+01 3360 0.107E+00 0.522E+00
DAV: 12 -0.819458811284E+03 0.21288E+00 -0.44103E-01 3556 0.846E-01 0.119E+00
DAV: 13 -0.819451584513E+03 0.72268E-02 -0.30274E-02 3276 0.381E-01 0.203E+00
DAV: 14 -0.819469928587E+03 -0.18344E-01 -0.21061E-02 3752 0.323E-01 0.490E+00
DAV: 15 -0.819446050095E+03 0.23878E-01 -0.36873E-02 3248 0.261E-01 0.205E+00
DAV: 16 -0.819444766559E+03 0.12835E-02 -0.52026E-03 3528 0.251E-01 0.136E+00
DAV: 17 -0.819443038574E+03 0.17280E-02 -0.23569E-03 3332 0.119E-01 0.130E+00
DAV: 18 -0.819442101235E+03 0.93734E-03 -0.11866E-03 3388 0.130E-01 0.119E+00
DAV: 19 -0.819439505619E+03 0.25956E-02 -0.39605E-03 3248 0.127E-01 0.264E-01
DAV: 20 -0.819439896603E+03 -0.39098E-03 -0.13979E-03 3472 0.678E-02 0.435E-01
DAV: 21 -0.819439700151E+03 0.19645E-03 -0.22070E-04 3248 0.302E-02 0.139E-01
DAV: 22 -0.819439828187E+03 -0.12804E-03 -0.77633E-05 2968 0.183E-02 0.254E-01
DAV: 23 -0.819439956029E+03 -0.12784E-03 -0.74096E-05 2604 0.197E-02 0.287E-01
DAV: 24 -0.819439990827E+03 -0.34798E-04 -0.80173E-05 2996 0.197E-02 0.148E-01
DAV: 25 -0.819440194416E+03 -0.20359E-03 -0.39451E-05 2772 0.108E-02 0.353E-01
DAV: 26 -0.819440088392E+03 0.10602E-03 -0.11267E-05 2184 0.120E-02 0.167E-01
DAV: 27 -0.819440148248E+03 -0.59856E-04 -0.19237E-05 2212 0.112E-02 0.585E-02
DAV: 28 -0.819440199166E+03 -0.50918E-04 -0.93389E-06 2072 0.596E-03 0.214E-02
DAV: 29 -0.819440228126E+03 -0.28960E-04 -0.24314E-06 1876 0.297E-03 0.651E-02
DAV: 30 -0.819440259999E+03 -0.31873E-04 -0.35465E-06 2072 0.251E-03 0.421E-02
DAV: 31 -0.819440287852E+03 -0.27853E-04 -0.35599E-06 1988 0.269E-03 0.210E-02
DAV: 32 -0.819440299273E+03 -0.11421E-04 -0.13532E-06 1876 0.160E-03 0.173E-02
DAV: 33 -0.819440304049E+03 -0.47753E-05 -0.32128E-07 1680 0.155E-03
15 F= -.81944030E+03 E0= -.81940581E+03 d E =0.175935E+01
trial-energy change: 1.759352 1 .order -0.684813 -13.809074 12.439448
step: 0.1780(harm= 0.2384) dis= 0.07834 next Energy= -823.763811 (dE=-0.256E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.822501378366E+03 -0.30611E+01 -0.61134E+02 2688 0.465E+01 0.973E+00
DAV: 2 -0.839414483515E+03 -0.16913E+02 -0.18665E+02 3164 0.102E+01 0.419E+01
DAV: 3 -0.824308893794E+03 0.15106E+02 -0.24609E+01 3164 0.703E+00 0.694E+00
DAV: 4 -0.823945949085E+03 0.36294E+00 -0.10375E+00 3136 0.202E+00 0.563E+00
DAV: 5 -0.824093966724E+03 -0.14802E+00 -0.40472E+00 3472 0.203E+00 0.153E+01
DAV: 6 -0.823780458500E+03 0.31351E+00 -0.65465E+00 3388 0.279E+00 0.108E+01
DAV: 7 -0.823817567857E+03 -0.37109E-01 -0.54173E+00 3612 0.214E+00 0.581E+00
DAV: 8 -0.823600859050E+03 0.21671E+00 -0.42211E-01 3248 0.131E+00 0.878E-01
DAV: 9 -0.823598784398E+03 0.20747E-02 -0.11196E-01 3304 0.536E-01 0.163E+00
DAV: 10 -0.823609925592E+03 -0.11141E-01 -0.21071E-02 3332 0.214E-01 0.368E+00
DAV: 11 -0.823593541557E+03 0.16384E-01 -0.11869E-02 3416 0.145E-01 0.371E-01
DAV: 12 -0.823595745096E+03 -0.22035E-02 -0.20791E-03 3192 0.847E-02 0.969E-01
DAV: 13 -0.823595334345E+03 0.41075E-03 -0.11567E-03 3388 0.643E-02 0.802E-01
DAV: 14 -0.823594974511E+03 0.35983E-03 -0.53054E-04 3108 0.344E-02 0.482E-01
DAV: 15 -0.823594852077E+03 0.12243E-03 -0.81867E-05 3024 0.162E-02 0.111E-01
DAV: 16 -0.823594924315E+03 -0.72238E-04 -0.24774E-05 2408 0.729E-03 0.326E-02
DAV: 17 -0.823595126995E+03 -0.20268E-03 -0.19241E-05 2128 0.842E-03 0.249E-01
DAV: 18 -0.823595156419E+03 -0.29424E-04 -0.26214E-05 2576 0.801E-03 0.942E-02
DAV: 19 -0.823595232592E+03 -0.76173E-04 -0.72573E-06 1960 0.394E-03 0.312E-02
DAV: 20 -0.823595291819E+03 -0.59227E-04 -0.40710E-06 2128 0.245E-03 0.283E-02
DAV: 21 -0.823595373445E+03 -0.81626E-04 -0.64718E-06 2184 0.271E-03 0.647E-02
DAV: 22 -0.823595405581E+03 -0.32136E-04 -0.23942E-06 2072 0.209E-03 0.252E-02
DAV: 23 -0.823595425759E+03 -0.20178E-04 -0.12186E-06 1848 0.123E-03 0.382E-03
DAV: 24 -0.823595440450E+03 -0.14691E-04 -0.77164E-07 1960 0.797E-04 0.137E-02
DAV: 25 -0.823595449326E+03 -0.88764E-05 -0.35909E-07 1736 0.673E-04
16 F= -.82359545E+03 E0= -.82356079E+03 d E =-.239579E+01
curvature: -0.25 expect dE=-0.380E+01 dE for cont linesearch -0.100E-02
trial: gam= 0.49626 g(F)= 0.154E+02 g(S)= 0.000E+00 ort =-0.527E+00 (trialstep = 0.398E+00)
search vector abs. value= 0.318E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.826124296906E+03 -0.25289E+01 -0.50274E+02 2688 0.430E+01 0.764E+00
DAV: 2 -0.843857503258E+03 -0.17733E+02 -0.19914E+02 3164 0.136E+01 0.419E+01
DAV: 3 -0.827787749702E+03 0.16070E+02 -0.26663E+01 2968 0.769E+00 0.693E+00
DAV: 4 -0.830303360515E+03 -0.25156E+01 -0.43717E+01 4060 0.979E+00 0.189E+01
DAV: 5 -0.827429007400E+03 0.28744E+01 -0.54004E+01 3500 0.853E+00 0.588E+00
DAV: 6 -0.827194898204E+03 0.23411E+00 -0.27666E+00 3248 0.261E+00 0.566E+00
DAV: 7 -0.826983472014E+03 0.21143E+00 -0.51138E-01 3388 0.134E+00 0.529E+00
DAV: 8 -0.827206330074E+03 -0.22286E+00 -0.35304E+00 3136 0.827E-01 0.180E+01
DAV: 9 -0.827025352491E+03 0.18098E+00 -0.67635E-02 3304 0.309E-01 0.117E+01
DAV: 10 -0.827038312909E+03 -0.12960E-01 -0.48358E-02 3528 0.447E-01 0.133E+01
DAV: 11 -0.826882793684E+03 0.15552E+00 -0.63059E-01 3136 0.325E-01 0.146E+00
DAV: 12 -0.826925775040E+03 -0.42981E-01 -0.58986E-02 3360 0.210E-01 0.420E+00
DAV: 13 -0.826902901355E+03 0.22874E-01 -0.86923E-03 3332 0.217E-01 0.151E+00
DAV: 14 -0.826899528714E+03 0.33726E-02 -0.79582E-03 3276 0.142E-01 0.428E-01
DAV: 15 -0.826899801636E+03 -0.27292E-03 -0.18584E-03 3108 0.729E-02 0.124E-01
DAV: 16 -0.826899884810E+03 -0.83174E-04 -0.24982E-04 3360 0.283E-02 0.332E-01
DAV: 17 -0.826899749642E+03 0.13517E-03 -0.11038E-04 3444 0.285E-02 0.107E-01
DAV: 18 -0.826899777648E+03 -0.28005E-04 -0.11666E-04 3360 0.247E-02 0.629E-02
DAV: 19 -0.826899854424E+03 -0.76776E-04 -0.31815E-05 2716 0.115E-02 0.149E-01
DAV: 20 -0.826899860509E+03 -0.60846E-05 -0.11917E-05 2240 0.602E-03
17 F= -.82689986E+03 E0= -.82687619E+03 d E =-.330441E+01
trial-energy change: -3.304411 1 .order -3.279756 -6.027549 -0.531962
step: 0.4356(harm= 0.4367) dis= 0.10896 next Energy= -826.924891 (dE=-0.333E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.826918097008E+03 -0.18243E-01 -0.44649E+00 2688 0.407E+00 0.720E-01
DAV: 2 -0.827515422760E+03 -0.59733E+00 -0.49188E+00 3584 0.182E+00 0.192E+01
DAV: 3 -0.827004533756E+03 0.51089E+00 -0.27981E+00 3136 0.687E-01 0.186E+00
DAV: 4 -0.826935735899E+03 0.68798E-01 -0.16160E+00 4060 0.138E+00 0.671E-01
DAV: 5 -0.826925778328E+03 0.99576E-02 -0.30512E-02 3500 0.529E-01 0.549E-01
DAV: 6 -0.826924732999E+03 0.10453E-02 -0.10112E-02 3332 0.203E-01 0.186E-01
DAV: 7 -0.826924516201E+03 0.21680E-03 -0.25976E-03 3416 0.844E-02 0.130E-01
DAV: 8 -0.826924463153E+03 0.53048E-04 -0.59252E-04 3416 0.483E-02 0.216E-01
DAV: 9 -0.826924419007E+03 0.44147E-04 -0.15503E-04 3192 0.308E-02 0.714E-02
DAV: 10 -0.826924428749E+03 -0.97427E-05 -0.66554E-05 3164 0.143E-02
18 F= -.82692443E+03 E0= -.82690095E+03 d E =-.332898E+01
curvature: -0.46 expect dE=-0.304E+01 dE for cont linesearch -0.174E-04
trial: gam= 0.34209 g(F)= 0.663E+01 g(S)= 0.000E+00 ort =-0.347E-01 (trialstep = 0.406E+00)
search vector abs. value= 0.103E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.827857615946E+03 -0.93320E+00 -0.17573E+02 2688 0.247E+01 0.522E+00
DAV: 2 -0.843855944747E+03 -0.15998E+02 -0.17477E+02 3164 0.675E+00 0.408E+01
DAV: 3 -0.828097414403E+03 0.15759E+02 -0.14216E+01 3024 0.526E+00 0.338E+00
DAV: 4 -0.828164562491E+03 -0.67148E-01 -0.66728E-01 3444 0.232E+00 0.527E+00
DAV: 5 -0.828568986473E+03 -0.40442E+00 -0.73068E+00 3752 0.368E+00 0.825E+00
DAV: 6 -0.828091490053E+03 0.47750E+00 -0.41662E+00 3696 0.267E+00 0.154E+00
DAV: 7 -0.828082844254E+03 0.86458E-02 -0.19241E-01 3332 0.897E-01 0.823E-01
DAV: 8 -0.828082626416E+03 0.21784E-03 -0.56111E-02 3332 0.448E-01 0.153E+00
DAV: 9 -0.828081683393E+03 0.94302E-03 -0.13120E-02 3136 0.362E-01 0.136E+00
DAV: 10 -0.828078633820E+03 0.30496E-02 -0.10890E-02 3360 0.213E-01 0.360E-01
DAV: 11 -0.828078209007E+03 0.42481E-03 -0.29020E-03 3332 0.117E-01 0.101E-01
DAV: 12 -0.828078452087E+03 -0.24308E-03 -0.10238E-03 3304 0.717E-02 0.332E-01
DAV: 13 -0.828078339310E+03 0.11278E-03 -0.38127E-04 3136 0.387E-02 0.733E-02
DAV: 14 -0.828078344897E+03 -0.55870E-05 -0.92263E-05 3248 0.184E-02
19 F= -.82807834E+03 E0= -.82806539E+03 d E =-.115392E+01
trial-energy change: -1.153916 1 .order -0.922662 -2.686308 0.840983
step: 0.3325(harm= 0.3089) dis= 0.04042 next Energy= -828.152799 (dE=-0.123E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.828146265236E+03 -0.67926E-01 -0.57327E+00 2688 0.446E+00 0.104E+00
DAV: 2 -0.828624852763E+03 -0.47859E+00 -0.17502E+00 3164 0.136E+00 0.540E+00
DAV: 3 -0.828171582955E+03 0.45327E+00 -0.18378E-01 3136 0.116E+00 0.371E+00
DAV: 4 -0.828166728703E+03 0.48543E-02 -0.35959E-02 3248 0.507E-01 0.850E-01
DAV: 5 -0.828513015464E+03 -0.34629E+00 -0.21922E+00 3780 0.823E-01 0.212E+01
DAV: 6 -0.828124214531E+03 0.38880E+00 -0.22627E+00 3724 0.619E-01 0.537E-01
DAV: 7 -0.828178729183E+03 -0.54515E-01 -0.11138E-02 3052 0.165E-01 0.419E+00
DAV: 8 -0.828153152459E+03 0.25577E-01 -0.87854E-03 3248 0.110E-01 0.137E+00
DAV: 9 -0.828153542481E+03 -0.39002E-03 -0.35929E-03 3248 0.121E-01 0.121E+00
DAV: 10 -0.828152138775E+03 0.14037E-02 -0.59654E-04 3220 0.378E-02 0.702E-01
DAV: 11 -0.828151655456E+03 0.48332E-03 -0.91289E-05 3136 0.201E-02 0.335E-01
DAV: 12 -0.828151561848E+03 0.93608E-04 -0.32367E-05 2436 0.235E-02 0.206E-01
DAV: 13 -0.828151602799E+03 -0.40951E-04 -0.44969E-05 2632 0.268E-02 0.307E-01
DAV: 14 -0.828151509175E+03 0.93624E-04 -0.42701E-05 2632 0.291E-02 0.247E-01
DAV: 15 -0.828151420583E+03 0.88592E-04 -0.49789E-05 2884 0.241E-02 0.621E-02
DAV: 16 -0.828151438988E+03 -0.18406E-04 -0.32074E-05 2492 0.176E-02 0.114E-01
DAV: 17 -0.828151430383E+03 0.86053E-05 -0.15583E-05 1764 0.744E-03
20 F= -.82815143E+03 E0= -.82813865E+03 d E =-.122700E+01
curvature: -0.23 expect dE=-0.476E+01 dE for cont linesearch -0.195E-04
trial: gam= 3.09847 g(F)= 0.210E+02 g(S)= 0.000E+00 ort = 0.298E-01 (trialstep = 0.336E-01)
search vector abs. value= 0.120E+03
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.828772995389E+03 -0.62156E+00 -0.12691E+01 2688 0.669E+00 0.118E+00
DAV: 2 -0.830720198124E+03 -0.19472E+01 -0.19653E+01 3136 0.136E+00 0.408E+01
DAV: 3 -0.828731001461E+03 0.19892E+01 -0.14905E+01 3136 0.796E-01 0.101E+00
DAV: 4 -0.828928498213E+03 -0.19750E+00 -0.13380E+00 4340 0.160E+00 0.173E+00
DAV: 5 -0.828793393221E+03 0.13510E+00 -0.62775E-01 4200 0.148E+00 0.558E-01
DAV: 6 -0.828794028651E+03 -0.63543E-03 -0.21776E-02 3332 0.250E-01 0.346E-01
DAV: 7 -0.828793833408E+03 0.19524E-03 -0.31139E-03 3164 0.117E-01 0.177E-01
DAV: 8 -0.828793650191E+03 0.18322E-03 -0.13180E-03 3472 0.724E-02 0.193E-01
DAV: 9 -0.828793768689E+03 -0.11850E-03 -0.68199E-04 3808 0.858E-02 0.278E-01